ethyl 3-[4-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]phenyl]propanoate;naphthalene

C30H36N4O3 — CID 158166522

IUPACethyl 3-[4-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]phenyl]propanoate;naphthalene
SMILESCCOC(=O)CCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NC)cc1.c1ccc2ccccc2c1
InChIInChI=1S/C20H28N4O3.C10H8/c1-6-27-18(25)12-9-14-7-10-15(11-8-14)24-17(22-19(26)21-5)13-16(23-24)20(2,3)4;1-2-6-10-8-4-3-7-9(10)5-1/h7-8,10-11,13H,6,9,12H2,1-5H3,(H2,21,22,26);1-8H
InChIKeyFWXHACSPVFTOHL-UHFFFAOYSA-N
MW500.64 g/mol
LogP6.26
Rot. Bonds6

About ethyl 3-[4-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]phenyl]propanoate;naphthalene

ethyl 3-[4-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]phenyl]propanoate;naphthalene (PubChem CID 158166522) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is ethyl 3-[4-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]phenyl]propanoate;naphthalene.

Molecular Properties

Compound Nameethyl 3-[4-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]phenyl]propanoate;naphthalene
PubChem CID158166522
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Nameethyl 3-[4-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]phenyl]propanoate;naphthalene
SMILESCCOC(=O)CCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NC)cc1.c1ccc2ccccc2c1
InChIInChI=1S/C20H28N4O3.C10H8/c1-6-27-18(25)12-9-14-7-10-15(11-8-14)24-17(22-19(26)21-5)13-16(23-24)20(2,3)4;1-2-6-10-8-4-3-7-9(10)5-1/h7-8,10-11,13H,6,9,12H2,1-5H3,(H2,21,22,26);1-8H
InChIKeyFWXHACSPVFTOHL-UHFFFAOYSA-N
XLogP6.26
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[3-[3-tert-butyl-5-[(4-methoxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate
CID 58842857
ethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate
CID 58851631
3-amino-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]propanamide
CID 119293994
1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
CID 10871795
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-ethylbenzamide
CID 42732616
ethyl 1-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-4-oxobutanoyl]piperidine-4-carboxylate
CID 3330447
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)acetamide
CID 67091317
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylpropanamide
CID 42733620
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-hexylbenzamide
CID 42732625
1-[3-tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea
CID 58851702
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823022
1-[3-tert-butyl-1-[4-(1-hydroxypropan-2-yl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 68894654

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]phenyl]propanoate;naphthalene?
The IUPAC name of ethyl 3-[4-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]phenyl]propanoate;naphthalene (CID 158166522) is ethyl 3-[4-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]phenyl]propanoate;naphthalene.
What is the SMILES notation for ethyl 3-[4-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]phenyl]propanoate;naphthalene?
The canonical SMILES for ethyl 3-[4-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]phenyl]propanoate;naphthalene is CCOC(=O)CCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NC)cc1.c1ccc2ccccc2c1.
What is the InChIKey of ethyl 3-[4-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]phenyl]propanoate;naphthalene?
The InChIKey is FWXHACSPVFTOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.C10H8/c1-6-27-18(25)12-9-14-7-10-15(11-8-14)24-17(22-19(26)21-5)13-16(23-24)20(2,3)4;1-2-6-10-8-4-3-7-9(10)5-1/h7-8,10-11,13H,6,9,12H2,1-5H3,(H2,21,22,26);1-8H.
What are the key properties of ethyl 3-[4-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]phenyl]propanoate;naphthalene?
ethyl 3-[4-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]phenyl]propanoate;naphthalene has a molecular weight of 500.64 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]phenyl]propanoate;naphthalene is sourced from PubChem (CID 158166522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).