N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(propan-2-ylcarbamoylamino)benzamide

C21H22ClN5O2 — CID 86968649

IUPACN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(propan-2-ylcarbamoylamino)benzamide
SMILESCC(C)NC(=O)Nc1ccc(C(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C21H22ClN5O2/c1-14(2)25-21(29)26-18-7-3-16(4-8-18)20(28)23-11-15-12-24-27(13-15)19-9-5-17(22)6-10-19/h3-10,12-14H,11H2,1-2H3,(H,23,28)(H2,25,26,29)
InChIKeyFFQUTXOTLVCGQT-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.99
Rot. Bonds6

About N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(propan-2-ylcarbamoylamino)benzamide

N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(propan-2-ylcarbamoylamino)benzamide (PubChem CID 86968649) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(propan-2-ylcarbamoylamino)benzamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(propan-2-ylcarbamoylamino)benzamide
PubChem CID86968649
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(propan-2-ylcarbamoylamino)benzamide
SMILESCC(C)NC(=O)Nc1ccc(C(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C21H22ClN5O2/c1-14(2)25-21(29)26-18-7-3-16(4-8-18)20(28)23-11-15-12-24-27(13-15)19-9-5-17(22)6-10-19/h3-10,12-14H,11H2,1-2H3,(H,23,28)(H2,25,26,29)
InChIKeyFFQUTXOTLVCGQT-UHFFFAOYSA-N
XLogP3.99
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide
CID 24609791
N-[4-[1-[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 86970018
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-ethoxypyridine-3-carboxamide
CID 86968541
1-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazole-4-carboxamide
CID 86986258
4-[4-(acetamidomethyl)pyrazol-1-yl]-N-(4-methylphenyl)benzamide
CID 53161673
N-(4-fluorophenyl)-4-[4-[(propanoylamino)methyl]pyrazol-1-yl]benzamide
CID 53161690
1-acetyl-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166218488
4-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 119293093
4-(4-chlorophenyl)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-oxobutanamide
CID 86968466
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(dimethylamino)-4-methylpentan-2-yl]urea
CID 86970383
4-[(4-chlorophenyl)carbamoylamino]-N-propan-2-ylbenzamide
CID 17180574
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide
CID 86968262

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(propan-2-ylcarbamoylamino)benzamide?
The IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(propan-2-ylcarbamoylamino)benzamide (CID 86968649) is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(propan-2-ylcarbamoylamino)benzamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(propan-2-ylcarbamoylamino)benzamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(propan-2-ylcarbamoylamino)benzamide is CC(C)NC(=O)Nc1ccc(C(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(propan-2-ylcarbamoylamino)benzamide?
The InChIKey is FFQUTXOTLVCGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-14(2)25-21(29)26-18-7-3-16(4-8-18)20(28)23-11-15-12-24-27(13-15)19-9-5-17(22)6-10-19/h3-10,12-14H,11H2,1-2H3,(H,23,28)(H2,25,26,29).
What are the key properties of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(propan-2-ylcarbamoylamino)benzamide?
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(propan-2-ylcarbamoylamino)benzamide has a molecular weight of 411.89 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(propan-2-ylcarbamoylamino)benzamide is sourced from PubChem (CID 86968649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).