(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine

C17H29N7 — CID 97004091

IUPAC(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine
SMILESCc1cc(C)n(CCN2CC[C@H](N(C)Cc3nnc(C)n3C)C2)n1
InChIInChI=1S/C17H29N7/c1-13-10-14(2)24(20-13)9-8-23-7-6-16(11-23)21(4)12-17-19-18-15(3)22(17)5/h10,16H,6-9,11-12H2,1-5H3/t16-/m0/s1
InChIKeyOFRBTVSSRWEPRB-INIZCTEOSA-N
MW331.47 g/mol
LogP1.14
Rot. Bonds6

About (3S)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine

(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine (PubChem CID 97004091) has the molecular formula C17H29N7 and a molecular weight of 331.47 g/mol. Its IUPAC name is (3S)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine
PubChem CID97004091
Molecular FormulaC17H29N7
Molecular Weight331.47 g/mol
Exact Mass331.25
IUPAC Name(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine
SMILESCc1cc(C)n(CCN2CC[C@H](N(C)Cc3nnc(C)n3C)C2)n1
InChIInChI=1S/C17H29N7/c1-13-10-14(2)24(20-13)9-8-23-7-6-16(11-23)21(4)12-17-19-18-15(3)22(17)5/h10,16H,6-9,11-12H2,1-5H3/t16-/m0/s1
InChIKeyOFRBTVSSRWEPRB-INIZCTEOSA-N
XLogP1.14
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine?
The IUPAC name of (3S)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine (CID 97004091) is (3S)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine is Cc1cc(C)n(CCN2CC[C@H](N(C)Cc3nnc(C)n3C)C2)n1.
What is the InChIKey of (3S)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine?
The InChIKey is OFRBTVSSRWEPRB-INIZCTEOSA-N. The full InChI is InChI=1S/C17H29N7/c1-13-10-14(2)24(20-13)9-8-23-7-6-16(11-23)21(4)12-17-19-18-15(3)22(17)5/h10,16H,6-9,11-12H2,1-5H3/t16-/m0/s1.
What are the key properties of (3S)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine?
(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine has a molecular weight of 331.47 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 97004091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).