acetylene;N-[2-[[(Z)-3-amino-3-(3-chloro-4-cyanophenyl)prop-2-enylidene]amino]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide

C20H21ClN6O3 — CID 154690711

IUPACacetylene;N-[2-[[(Z)-3-amino-3-(3-chloro-4-cyanophenyl)prop-2-enylidene]amino]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide
SMILESC#C.CC(O)(O)c1cc(C(=O)NCC/N=C/C=C(\N)c2ccc(C#N)c(Cl)c2)n[nH]1
InChIInChI=1S/C18H19ClN6O3.C2H2/c1-18(27,28)16-9-15(24-25-16)17(26)23-7-6-22-5-4-14(21)11-2-3-12(10-20)13(19)8-11;1-2/h2-5,8-9,27-28H,6-7,21H2,1H3,(H,23,26)(H,24,25);1-2H/b14-4-,22-5+;
InChIKeyVSZHKQNWEHFFQG-ONAHOPQVSA-N
MW428.88 g/mol
LogP1.14
Rot. Bonds7

About acetylene;N-[2-[[(Z)-3-amino-3-(3-chloro-4-cyanophenyl)prop-2-enylidene]amino]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide

acetylene;N-[2-[[(Z)-3-amino-3-(3-chloro-4-cyanophenyl)prop-2-enylidene]amino]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide (PubChem CID 154690711) has the molecular formula C20H21ClN6O3 and a molecular weight of 428.88 g/mol. Its IUPAC name is acetylene;N-[2-[[(Z)-3-amino-3-(3-chloro-4-cyanophenyl)prop-2-enylidene]amino]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Nameacetylene;N-[2-[[(Z)-3-amino-3-(3-chloro-4-cyanophenyl)prop-2-enylidene]amino]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide
PubChem CID154690711
Molecular FormulaC20H21ClN6O3
Molecular Weight428.88 g/mol
Exact Mass428.14
IUPAC Nameacetylene;N-[2-[[(Z)-3-amino-3-(3-chloro-4-cyanophenyl)prop-2-enylidene]amino]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide
SMILESC#C.CC(O)(O)c1cc(C(=O)NCC/N=C/C=C(\N)c2ccc(C#N)c(Cl)c2)n[nH]1
InChIInChI=1S/C18H19ClN6O3.C2H2/c1-18(27,28)16-9-15(24-25-16)17(26)23-7-6-22-5-4-14(21)11-2-3-12(10-20)13(19)8-11;1-2/h2-5,8-9,27-28H,6-7,21H2,1H3,(H,23,26)(H,24,25);1-2H/b14-4-,22-5+;
InChIKeyVSZHKQNWEHFFQG-ONAHOPQVSA-N
XLogP1.14
TPSA160.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide
CID 154690721
5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6863416
5-tert-butyl-N-prop-2-enyl-1H-pyrazole-3-carboxamide
CID 110848079
5-tert-butyl-N-[(2-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 760685
2-(3-chloro-4-cyanoanilino)-2-methylbutanoic acid
CID 78969308
2-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]acetic acid
CID 110835219
N-(2-aminopropyl)-5-tert-butyl-1H-pyrazole-3-carboxamide
CID 110833128
3-amino-N-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 55115331
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
N-[3-(diethylamino)propyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508355
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 70656076
6-[(3-chloro-4-cyanophenoxy)methyl]pyridine-3-carbohydrazide
CID 102724820

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[2-[[(Z)-3-amino-3-(3-chloro-4-cyanophenyl)prop-2-enylidene]amino]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of acetylene;N-[2-[[(Z)-3-amino-3-(3-chloro-4-cyanophenyl)prop-2-enylidene]amino]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide (CID 154690711) is acetylene;N-[2-[[(Z)-3-amino-3-(3-chloro-4-cyanophenyl)prop-2-enylidene]amino]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for acetylene;N-[2-[[(Z)-3-amino-3-(3-chloro-4-cyanophenyl)prop-2-enylidene]amino]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for acetylene;N-[2-[[(Z)-3-amino-3-(3-chloro-4-cyanophenyl)prop-2-enylidene]amino]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide is C#C.CC(O)(O)c1cc(C(=O)NCC/N=C/C=C(\N)c2ccc(C#N)c(Cl)c2)n[nH]1.
What is the InChIKey of acetylene;N-[2-[[(Z)-3-amino-3-(3-chloro-4-cyanophenyl)prop-2-enylidene]amino]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is VSZHKQNWEHFFQG-ONAHOPQVSA-N. The full InChI is InChI=1S/C18H19ClN6O3.C2H2/c1-18(27,28)16-9-15(24-25-16)17(26)23-7-6-22-5-4-14(21)11-2-3-12(10-20)13(19)8-11;1-2/h2-5,8-9,27-28H,6-7,21H2,1H3,(H,23,26)(H,24,25);1-2H/b14-4-,22-5+;.
What are the key properties of acetylene;N-[2-[[(Z)-3-amino-3-(3-chloro-4-cyanophenyl)prop-2-enylidene]amino]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide?
acetylene;N-[2-[[(Z)-3-amino-3-(3-chloro-4-cyanophenyl)prop-2-enylidene]amino]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 428.88 g/mol, XLogP of 1.14, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[2-[[(Z)-3-amino-3-(3-chloro-4-cyanophenyl)prop-2-enylidene]amino]ethyl]-5-(1,1-dihydroxyethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 154690711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).