N-(3-amino-3-oxopropyl)-5-[2-(prop-2-enoylamino)ethynyl]-1H-pyrazole-4-carboxamide;chlorobenzene

C18H18ClN5O3 — CID 171539175

IUPACN-(3-amino-3-oxopropyl)-5-[2-(prop-2-enoylamino)ethynyl]-1H-pyrazole-4-carboxamide;chlorobenzene
SMILESC=CC(=O)NC#Cc1[nH]ncc1C(=O)NCCC(N)=O.Clc1ccccc1
InChIInChI=1S/C12H13N5O3.C6H5Cl/c1-2-11(19)14-5-3-9-8(7-16-17-9)12(20)15-6-4-10(13)18;7-6-4-2-1-3-5-6/h2,7H,1,4,6H2,(H2,13,18)(H,14,19)(H,15,20)(H,16,17);1-5H
InChIKeyMGMXNFCHROFRTB-UHFFFAOYSA-N
MW387.83 g/mol
LogP0.97
Rot. Bonds5

About N-(3-amino-3-oxopropyl)-5-[2-(prop-2-enoylamino)ethynyl]-1H-pyrazole-4-carboxamide;chlorobenzene

N-(3-amino-3-oxopropyl)-5-[2-(prop-2-enoylamino)ethynyl]-1H-pyrazole-4-carboxamide;chlorobenzene (PubChem CID 171539175) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-5-[2-(prop-2-enoylamino)ethynyl]-1H-pyrazole-4-carboxamide;chlorobenzene.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-5-[2-(prop-2-enoylamino)ethynyl]-1H-pyrazole-4-carboxamide;chlorobenzene
PubChem CID171539175
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC NameN-(3-amino-3-oxopropyl)-5-[2-(prop-2-enoylamino)ethynyl]-1H-pyrazole-4-carboxamide;chlorobenzene
SMILESC=CC(=O)NC#Cc1[nH]ncc1C(=O)NCCC(N)=O.Clc1ccccc1
InChIInChI=1S/C12H13N5O3.C6H5Cl/c1-2-11(19)14-5-3-9-8(7-16-17-9)12(20)15-6-4-10(13)18;7-6-4-2-1-3-5-6/h2,7H,1,4,6H2,(H2,13,18)(H,14,19)(H,15,20)(H,16,17);1-5H
InChIKeyMGMXNFCHROFRTB-UHFFFAOYSA-N
XLogP0.97
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-3-oxopropyl)-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide;chlorobenzene
CID 171540373
N-(3-amino-3-oxopropyl)-5-pyrazolo[1,5-a]pyridin-7-yl-1H-pyrazole-4-carboxamide;chlorobenzene
CID 171539298
N-(3-amino-3-oxopropyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazole-4-carboxamide;chlorobenzene
CID 171540110
N-(3-amino-3-oxopropyl)-5-(1H-indol-7-yl)-1H-pyrazole-4-carboxamide;chlorobenzene
CID 171540349
N-(3-amino-3-oxopropyl)-5-pyridin-4-yl-1H-pyrazole-4-carboxamide
CID 171539842
N-(3-amino-3-oxopropyl)-5-(2,5-difluorophenyl)-1H-pyrazole-4-carboxamide
CID 171539134
2-amino-N-(3-amino-3-oxopropyl)-4-chlorobenzamide
CID 43553064
3-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]propanoic acid
CID 43354670
N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzamide
CID 56514869
N-[4-(4-chloroanilino)-4-oxobutyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 55944958
chlorobenzene;3-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methylamino]propanamide
CID 171540298
2-[3-[4-[(3-amino-3-oxopropyl)carbamoyl]-1H-pyrazol-5-yl]-4-fluorophenyl]acetic acid
CID 171539676

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-5-[2-(prop-2-enoylamino)ethynyl]-1H-pyrazole-4-carboxamide;chlorobenzene?
The IUPAC name of N-(3-amino-3-oxopropyl)-5-[2-(prop-2-enoylamino)ethynyl]-1H-pyrazole-4-carboxamide;chlorobenzene (CID 171539175) is N-(3-amino-3-oxopropyl)-5-[2-(prop-2-enoylamino)ethynyl]-1H-pyrazole-4-carboxamide;chlorobenzene.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-5-[2-(prop-2-enoylamino)ethynyl]-1H-pyrazole-4-carboxamide;chlorobenzene?
The canonical SMILES for N-(3-amino-3-oxopropyl)-5-[2-(prop-2-enoylamino)ethynyl]-1H-pyrazole-4-carboxamide;chlorobenzene is C=CC(=O)NC#Cc1[nH]ncc1C(=O)NCCC(N)=O.Clc1ccccc1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-5-[2-(prop-2-enoylamino)ethynyl]-1H-pyrazole-4-carboxamide;chlorobenzene?
The InChIKey is MGMXNFCHROFRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3.C6H5Cl/c1-2-11(19)14-5-3-9-8(7-16-17-9)12(20)15-6-4-10(13)18;7-6-4-2-1-3-5-6/h2,7H,1,4,6H2,(H2,13,18)(H,14,19)(H,15,20)(H,16,17);1-5H.
What are the key properties of N-(3-amino-3-oxopropyl)-5-[2-(prop-2-enoylamino)ethynyl]-1H-pyrazole-4-carboxamide;chlorobenzene?
N-(3-amino-3-oxopropyl)-5-[2-(prop-2-enoylamino)ethynyl]-1H-pyrazole-4-carboxamide;chlorobenzene has a molecular weight of 387.83 g/mol, XLogP of 0.97, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-5-[2-(prop-2-enoylamino)ethynyl]-1H-pyrazole-4-carboxamide;chlorobenzene is sourced from PubChem (CID 171539175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).