N-[1-[2-[(1S,2S)-2-benzylcyclopropyl]acetyl]azetidin-3-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

C21H26N4O2 — CID 167972286

IUPACN-[1-[2-[(1S,2S)-2-benzylcyclopropyl]acetyl]azetidin-3-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)N(C)C1CN(C(=O)C[C@@H]2C[C@H]2Cc2ccccc2)C1
InChIInChI=1S/C21H26N4O2/c1-14-19(11-22-23-14)21(27)24(2)18-12-25(13-18)20(26)10-17-9-16(17)8-15-6-4-3-5-7-15/h3-7,11,16-18H,8-10,12-13H2,1-2H3,(H,22,23)/t16-,17+/m1/s1
InChIKeyHQBTYLWYUZDAOR-SJORKVTESA-N
MW366.47 g/mol
LogP2.27
Rot. Bonds6

About N-[1-[2-[(1S,2S)-2-benzylcyclopropyl]acetyl]azetidin-3-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

N-[1-[2-[(1S,2S)-2-benzylcyclopropyl]acetyl]azetidin-3-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide (PubChem CID 167972286) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[1-[2-[(1S,2S)-2-benzylcyclopropyl]acetyl]azetidin-3-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[(1S,2S)-2-benzylcyclopropyl]acetyl]azetidin-3-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide
PubChem CID167972286
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN-[1-[2-[(1S,2S)-2-benzylcyclopropyl]acetyl]azetidin-3-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)N(C)C1CN(C(=O)C[C@@H]2C[C@H]2Cc2ccccc2)C1
InChIInChI=1S/C21H26N4O2/c1-14-19(11-22-23-14)21(27)24(2)18-12-25(13-18)20(26)10-17-9-16(17)8-15-6-4-3-5-7-15/h3-7,11,16-18H,8-10,12-13H2,1-2H3,(H,22,23)/t16-,17+/m1/s1
InChIKeyHQBTYLWYUZDAOR-SJORKVTESA-N
XLogP2.27
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(1S,2S)-2-benzylcyclopropyl]acetyl]azetidin-3-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[1-[2-[(1S,2S)-2-benzylcyclopropyl]acetyl]azetidin-3-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide (CID 167972286) is N-[1-[2-[(1S,2S)-2-benzylcyclopropyl]acetyl]azetidin-3-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[1-[2-[(1S,2S)-2-benzylcyclopropyl]acetyl]azetidin-3-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[1-[2-[(1S,2S)-2-benzylcyclopropyl]acetyl]azetidin-3-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide is Cc1[nH]ncc1C(=O)N(C)C1CN(C(=O)C[C@@H]2C[C@H]2Cc2ccccc2)C1.
What is the InChIKey of N-[1-[2-[(1S,2S)-2-benzylcyclopropyl]acetyl]azetidin-3-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide?
The InChIKey is HQBTYLWYUZDAOR-SJORKVTESA-N. The full InChI is InChI=1S/C21H26N4O2/c1-14-19(11-22-23-14)21(27)24(2)18-12-25(13-18)20(26)10-17-9-16(17)8-15-6-4-3-5-7-15/h3-7,11,16-18H,8-10,12-13H2,1-2H3,(H,22,23)/t16-,17+/m1/s1.
What are the key properties of N-[1-[2-[(1S,2S)-2-benzylcyclopropyl]acetyl]azetidin-3-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide?
N-[1-[2-[(1S,2S)-2-benzylcyclopropyl]acetyl]azetidin-3-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(1S,2S)-2-benzylcyclopropyl]acetyl]azetidin-3-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 167972286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).