bis(3-(5-amino-4-benzoylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide);3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid;cyclopropanamine

C63H62N12O7 — CID 157110865

IUPACbis(3-(5-amino-4-benzoylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide);3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid;cyclopropanamine
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2ccccc2)c1N.Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2ccccc2)c1N.Cc1ccc(C(=O)O)cc1-n1ncc(C(=O)c2ccccc2)c1N.NC1CC1
InChIInChI=1S/2C21H20N4O2.C18H15N3O3.C3H7N/c2*1-13-7-8-15(21(27)24-16-9-10-16)11-18(13)25-20(22)17(12-23-25)19(26)14-5-3-2-4-6-14;1-11-7-8-13(18(23)24)9-15(11)21-17(19)14(10-20-21)16(22)12-5-3-2-4-6-12;4-3-1-2-3/h2*2-8,11-12,16H,9-10,22H2,1H3,(H,24,27);2-10H,19H2,1H3,(H,23,24);3H,1-2,4H2
InChIKeyAGVISUPPVJEHGU-UHFFFAOYSA-N
MW1099.27 g/mol
LogP8.57
Rot. Bonds14

About bis(3-(5-amino-4-benzoylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide);3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid;cyclopropanamine

bis(3-(5-amino-4-benzoylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide);3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid;cyclopropanamine (PubChem CID 157110865) has the molecular formula C63H62N12O7 and a molecular weight of 1099.27 g/mol. Its IUPAC name is bis(3-(5-amino-4-benzoylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide);3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid;cyclopropanamine.

Molecular Properties

Compound Namebis(3-(5-amino-4-benzoylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide);3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid;cyclopropanamine
PubChem CID157110865
Molecular FormulaC63H62N12O7
Molecular Weight1099.27 g/mol
Exact Mass1098.49
IUPAC Namebis(3-(5-amino-4-benzoylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide);3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid;cyclopropanamine
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2ccccc2)c1N.Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2ccccc2)c1N.Cc1ccc(C(=O)O)cc1-n1ncc(C(=O)c2ccccc2)c1N.NC1CC1
InChIInChI=1S/2C21H20N4O2.C18H15N3O3.C3H7N/c2*1-13-7-8-15(21(27)24-16-9-10-16)11-18(13)25-20(22)17(12-23-25)19(26)14-5-3-2-4-6-14;1-11-7-8-13(18(23)24)9-15(11)21-17(19)14(10-20-21)16(22)12-5-3-2-4-6-12;4-3-1-2-3/h2*2-8,11-12,16H,9-10,22H2,1H3,(H,24,27);2-10H,19H2,1H3,(H,23,24);3H,1-2,4H2
InChIKeyAGVISUPPVJEHGU-UHFFFAOYSA-N
XLogP8.57
TPSA304.25 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001099.27
LogP ≤ 58.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

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Related Compounds

3-[5-amino-4-(3-chlorobenzoyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 11440828
3-[5-amino-4-(4-methoxybenzoyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 11486097
3-[5-amino-4-(3-methoxy-4-methylbenzoyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 142992738
3-[5-amino-4-(1-methyl-3,4-dihydro-2H-quinoline-7-carbonyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 142313318
5-amino-N-(4-tert-butylcyclohexyl)-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazole-4-carboxamide
CID 58089045
3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzamide
CID 148806956
3-[5-amino-4-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 58089036
3-[5-amino-4-(1H-indole-5-carbonyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 142313385
3-[5-amino-4-(2,3-dihydro-1H-indole-5-carbonyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 142313359
3-[5-amino-4-[3-[[2-(3-chlorophenyl)ethylamino]methyl]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 58089046
3-[5-amino-4-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 11192362
3-[5-amino-4-[1-[2-(dimethylamino)ethyl]indazole-5-carbonyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 142313371

Frequently Asked Questions

What is the IUPAC name of bis(3-(5-amino-4-benzoylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide);3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid;cyclopropanamine?
The IUPAC name of bis(3-(5-amino-4-benzoylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide);3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid;cyclopropanamine (CID 157110865) is bis(3-(5-amino-4-benzoylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide);3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid;cyclopropanamine.
What is the SMILES notation for bis(3-(5-amino-4-benzoylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide);3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid;cyclopropanamine?
The canonical SMILES for bis(3-(5-amino-4-benzoylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide);3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid;cyclopropanamine is Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2ccccc2)c1N.Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2ccccc2)c1N.Cc1ccc(C(=O)O)cc1-n1ncc(C(=O)c2ccccc2)c1N.NC1CC1.
What is the InChIKey of bis(3-(5-amino-4-benzoylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide);3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid;cyclopropanamine?
The InChIKey is AGVISUPPVJEHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20N4O2.C18H15N3O3.C3H7N/c2*1-13-7-8-15(21(27)24-16-9-10-16)11-18(13)25-20(22)17(12-23-25)19(26)14-5-3-2-4-6-14;1-11-7-8-13(18(23)24)9-15(11)21-17(19)14(10-20-21)16(22)12-5-3-2-4-6-12;4-3-1-2-3/h2*2-8,11-12,16H,9-10,22H2,1H3,(H,24,27);2-10H,19H2,1H3,(H,23,24);3H,1-2,4H2.
What are the key properties of bis(3-(5-amino-4-benzoylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide);3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid;cyclopropanamine?
bis(3-(5-amino-4-benzoylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide);3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid;cyclopropanamine has a molecular weight of 1099.27 g/mol, XLogP of 8.57, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(5-amino-4-benzoylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide);3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid;cyclopropanamine is sourced from PubChem (CID 157110865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).