N-[4-[(dimethylamino)methyl]phenyl]-4-[2-(5-methoxy-3-pyridinyl)ethynyl]-1H-pyrazole-5-carboxamide

C21H21N5O2 — CID 154998844

IUPACN-[4-[(dimethylamino)methyl]phenyl]-4-[2-(5-methoxy-3-pyridinyl)ethynyl]-1H-pyrazole-5-carboxamide
SMILESCOc1cncc(C#Cc2cn[nH]c2C(=O)Nc2ccc(CN(C)C)cc2)c1
InChIInChI=1S/C21H21N5O2/c1-26(2)14-15-5-8-18(9-6-15)24-21(27)20-17(12-23-25-20)7-4-16-10-19(28-3)13-22-11-16/h5-6,8-13H,14H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyVEJWNTLACADPHI-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.53
Rot. Bonds5

About N-[4-[(dimethylamino)methyl]phenyl]-4-[2-(5-methoxy-3-pyridinyl)ethynyl]-1H-pyrazole-5-carboxamide

N-[4-[(dimethylamino)methyl]phenyl]-4-[2-(5-methoxy-3-pyridinyl)ethynyl]-1H-pyrazole-5-carboxamide (PubChem CID 154998844) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[4-[(dimethylamino)methyl]phenyl]-4-[2-(5-methoxy-3-pyridinyl)ethynyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(dimethylamino)methyl]phenyl]-4-[2-(5-methoxy-3-pyridinyl)ethynyl]-1H-pyrazole-5-carboxamide
PubChem CID154998844
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC NameN-[4-[(dimethylamino)methyl]phenyl]-4-[2-(5-methoxy-3-pyridinyl)ethynyl]-1H-pyrazole-5-carboxamide
SMILESCOc1cncc(C#Cc2cn[nH]c2C(=O)Nc2ccc(CN(C)C)cc2)c1
InChIInChI=1S/C21H21N5O2/c1-26(2)14-15-5-8-18(9-6-15)24-21(27)20-17(12-23-25-20)7-4-16-10-19(28-3)13-22-11-16/h5-6,8-13H,14H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyVEJWNTLACADPHI-UHFFFAOYSA-N
XLogP2.53
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(dimethylamino)methyl]phenyl]-4-methoxythiophene-2-carboxamide
CID 71982666
N-[5-[[6-(diethylamino)-3-pyridinyl]carbamoyl]-1H-pyrazol-4-yl]-5-methoxypyridine-3-carboxamide
CID 155010090
6-[(dimethylamino)methyl]-N-(5-methoxy-3-pyridinyl)imidazo[2,1-b][1,3]benzothiazole-2-carboxamide
CID 126617799
3-[2-(5-methoxy-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 86566934
3-[2-(4-fluorophenyl)ethynyl]-5-methoxypyridine
CID 67047635
5-[benzyl(propan-2-yl)amino]-N-(4-methoxyphenyl)pyridine-3-carboxamide
CID 109239760
N-[4-[(dimethylamino)methyl]phenyl]-4-methylbenzamide
CID 37243297
4-iodo-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19479891
4-[(dimethylamino)methyl]-N-(4-ethyl-1H-pyrazol-5-yl)benzamide
CID 115692357
N-(3,4-dimethoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide
CID 110860648
N-(4-methoxyphenyl)-5-(N-methylanilino)pyridine-3-carboxamide
CID 109242318
5-[benzyl(methyl)amino]-N-(4-ethoxyphenyl)pyridine-3-carboxamide
CID 109233234

Frequently Asked Questions

What is the IUPAC name of N-[4-[(dimethylamino)methyl]phenyl]-4-[2-(5-methoxy-3-pyridinyl)ethynyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[4-[(dimethylamino)methyl]phenyl]-4-[2-(5-methoxy-3-pyridinyl)ethynyl]-1H-pyrazole-5-carboxamide (CID 154998844) is N-[4-[(dimethylamino)methyl]phenyl]-4-[2-(5-methoxy-3-pyridinyl)ethynyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-[(dimethylamino)methyl]phenyl]-4-[2-(5-methoxy-3-pyridinyl)ethynyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[4-[(dimethylamino)methyl]phenyl]-4-[2-(5-methoxy-3-pyridinyl)ethynyl]-1H-pyrazole-5-carboxamide is COc1cncc(C#Cc2cn[nH]c2C(=O)Nc2ccc(CN(C)C)cc2)c1.
What is the InChIKey of N-[4-[(dimethylamino)methyl]phenyl]-4-[2-(5-methoxy-3-pyridinyl)ethynyl]-1H-pyrazole-5-carboxamide?
The InChIKey is VEJWNTLACADPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-26(2)14-15-5-8-18(9-6-15)24-21(27)20-17(12-23-25-20)7-4-16-10-19(28-3)13-22-11-16/h5-6,8-13H,14H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of N-[4-[(dimethylamino)methyl]phenyl]-4-[2-(5-methoxy-3-pyridinyl)ethynyl]-1H-pyrazole-5-carboxamide?
N-[4-[(dimethylamino)methyl]phenyl]-4-[2-(5-methoxy-3-pyridinyl)ethynyl]-1H-pyrazole-5-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(dimethylamino)methyl]phenyl]-4-[2-(5-methoxy-3-pyridinyl)ethynyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 154998844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).