(3R,4S)-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C21H28ClN7O — CID 120919982

IUPAC(3R,4S)-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)cn1
InChIInChI=1S/C21H27N7O.ClH/c1-21(2,3)15-7-5-13(6-8-15)18-24-20(27-26-18)25-19(29)17-11-22-10-16(17)14-9-23-28(4)12-14;/h5-9,12,16-17,22H,10-11H2,1-4H3,(H2,24,25,26,27,29);1H/t16-,17+;/m1./s1
InChIKeyDEYMJSCPJUWXAQ-PPPUBMIESA-N
MW429.96 g/mol
LogP2.87
Rot. Bonds4

About (3R,4S)-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120919982) has the molecular formula C21H28ClN7O and a molecular weight of 429.96 g/mol. Its IUPAC name is (3R,4S)-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120919982
Molecular FormulaC21H28ClN7O
Molecular Weight429.96 g/mol
Exact Mass429.20
IUPAC Name(3R,4S)-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)cn1
InChIInChI=1S/C21H27N7O.ClH/c1-21(2,3)15-7-5-13(6-8-15)18-24-20(27-26-18)25-19(29)17-11-22-10-16(17)14-9-23-28(4)12-14;/h5-9,12,16-17,22H,10-11H2,1-4H3,(H2,24,25,26,27,29);1H/t16-,17+;/m1./s1
InChIKeyDEYMJSCPJUWXAQ-PPPUBMIESA-N
XLogP2.87
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.96
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120919982) is (3R,4S)-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)cn1.
What is the InChIKey of (3R,4S)-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is DEYMJSCPJUWXAQ-PPPUBMIESA-N. The full InChI is InChI=1S/C21H27N7O.ClH/c1-21(2,3)15-7-5-13(6-8-15)18-24-20(27-26-18)25-19(29)17-11-22-10-16(17)14-9-23-28(4)12-14;/h5-9,12,16-17,22H,10-11H2,1-4H3,(H2,24,25,26,27,29);1H/t16-,17+;/m1./s1.
What are the key properties of (3R,4S)-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 429.96 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120919982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).