N-[5-cyano-2-(ethylamino)phenyl]-5-(1-methylpyrrolidin-2-yl)-1H-pyrazole-3-carboxamide

C18H22N6O — CID 166253188

IUPACN-[5-cyano-2-(ethylamino)phenyl]-5-(1-methylpyrrolidin-2-yl)-1H-pyrazole-3-carboxamide
SMILESCCNc1ccc(C#N)cc1NC(=O)c1cc(C2CCCN2C)[nH]n1
InChIInChI=1S/C18H22N6O/c1-3-20-13-7-6-12(11-19)9-14(13)21-18(25)16-10-15(22-23-16)17-5-4-8-24(17)2/h6-7,9-10,17,20H,3-5,8H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyIFRWBYGATHQDAM-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.73
Rot. Bonds5

About N-[5-cyano-2-(ethylamino)phenyl]-5-(1-methylpyrrolidin-2-yl)-1H-pyrazole-3-carboxamide

N-[5-cyano-2-(ethylamino)phenyl]-5-(1-methylpyrrolidin-2-yl)-1H-pyrazole-3-carboxamide (PubChem CID 166253188) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is N-[5-cyano-2-(ethylamino)phenyl]-5-(1-methylpyrrolidin-2-yl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-2-(ethylamino)phenyl]-5-(1-methylpyrrolidin-2-yl)-1H-pyrazole-3-carboxamide
PubChem CID166253188
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC NameN-[5-cyano-2-(ethylamino)phenyl]-5-(1-methylpyrrolidin-2-yl)-1H-pyrazole-3-carboxamide
SMILESCCNc1ccc(C#N)cc1NC(=O)c1cc(C2CCCN2C)[nH]n1
InChIInChI=1S/C18H22N6O/c1-3-20-13-7-6-12(11-19)9-14(13)21-18(25)16-10-15(22-23-16)17-5-4-8-24(17)2/h6-7,9-10,17,20H,3-5,8H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyIFRWBYGATHQDAM-UHFFFAOYSA-N
XLogP2.73
TPSA96.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-(ethylamino)phenyl]-5-(1-methylpyrrolidin-2-yl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[5-cyano-2-(ethylamino)phenyl]-5-(1-methylpyrrolidin-2-yl)-1H-pyrazole-3-carboxamide (CID 166253188) is N-[5-cyano-2-(ethylamino)phenyl]-5-(1-methylpyrrolidin-2-yl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[5-cyano-2-(ethylamino)phenyl]-5-(1-methylpyrrolidin-2-yl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[5-cyano-2-(ethylamino)phenyl]-5-(1-methylpyrrolidin-2-yl)-1H-pyrazole-3-carboxamide is CCNc1ccc(C#N)cc1NC(=O)c1cc(C2CCCN2C)[nH]n1.
What is the InChIKey of N-[5-cyano-2-(ethylamino)phenyl]-5-(1-methylpyrrolidin-2-yl)-1H-pyrazole-3-carboxamide?
The InChIKey is IFRWBYGATHQDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-3-20-13-7-6-12(11-19)9-14(13)21-18(25)16-10-15(22-23-16)17-5-4-8-24(17)2/h6-7,9-10,17,20H,3-5,8H2,1-2H3,(H,21,25)(H,22,23).
What are the key properties of N-[5-cyano-2-(ethylamino)phenyl]-5-(1-methylpyrrolidin-2-yl)-1H-pyrazole-3-carboxamide?
N-[5-cyano-2-(ethylamino)phenyl]-5-(1-methylpyrrolidin-2-yl)-1H-pyrazole-3-carboxamide has a molecular weight of 338.42 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2-(ethylamino)phenyl]-5-(1-methylpyrrolidin-2-yl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 166253188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).