N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide

C21H22N6O2 — CID 156653793

IUPACN-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)c2cc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C21H22N6O2/c1-13(20(28)24-12-14-7-9-16(10-8-14)19(22)23)25-21(29)18-11-17(26-27-18)15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H3,22,23)(H,24,28)(H,25,29)(H,26,27)/t13-/m0/s1
InChIKeyVERZYIAAXPUFRA-ZDUSSCGKSA-N
MW390.45 g/mol
LogP1.80
Rot. Bonds7

About N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide

N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 156653793) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID156653793
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC NameN-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)c2cc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C21H22N6O2/c1-13(20(28)24-12-14-7-9-16(10-8-14)19(22)23)25-21(29)18-11-17(26-27-18)15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H3,22,23)(H,24,28)(H,25,29)(H,26,27)/t13-/m0/s1
InChIKeyVERZYIAAXPUFRA-ZDUSSCGKSA-N
XLogP1.80
TPSA136.75 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 73052491
N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclopenta-1,3-diene-1-carboxamide
CID 148566938
2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene
CID 156851516
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide
CID 151420769
(1R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclohex-3-ene-1-carboxamide
CID 157095568
N-[(4-carbamimidoylphenyl)methyl]-2-phenylbenzamide
CID 73051218
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-4-phenylbutanamide
CID 147649083
3-phenyl-1H-pyrazole-5-carboximidamide
CID 137027831
(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide
CID 156851553
2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide
CID 87951271
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(4-morpholin-4-ylphenyl)methylamino]-4-phenylbutanamide
CID 149023227
N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(4-morpholin-4-ylphenyl)methylamino]acetyl]amino]propanamide
CID 156851548

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide (CID 156653793) is N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)c2cc(-c3ccccc3)n[nH]2)cc1.
What is the InChIKey of N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is VERZYIAAXPUFRA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-13(20(28)24-12-14-7-9-16(10-8-14)19(22)23)25-21(29)18-11-17(26-27-18)15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H3,22,23)(H,24,28)(H,25,29)(H,26,27)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 390.45 g/mol, XLogP of 1.80, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 156653793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).