N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-1-methylpyrazole-4-carboxamide

C18H22N4O — CID 86729933

IUPACN-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1
InChIInChI=1S/C18H22N4O/c1-22-11-14(10-20-22)18(23)21-15-6-4-13(5-7-15)16-8-17(16)19-9-12-2-3-12/h4-7,10-12,16-17,19H,2-3,8-9H2,1H3,(H,21,23)/t16-,17+/m0/s1
InChIKeyNTRMVYTYDOLCRU-DLBZAZTESA-N
MW310.40 g/mol
LogP2.53
Rot. Bonds6

About N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-1-methylpyrazole-4-carboxamide

N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-1-methylpyrazole-4-carboxamide (PubChem CID 86729933) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-1-methylpyrazole-4-carboxamide
PubChem CID86729933
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC NameN-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1
InChIInChI=1S/C18H22N4O/c1-22-11-14(10-20-22)18(23)21-15-6-4-13(5-7-15)16-8-17(16)19-9-12-2-3-12/h4-7,10-12,16-17,19H,2-3,8-9H2,1H3,(H,21,23)/t16-,17+/m0/s1
InChIKeyNTRMVYTYDOLCRU-DLBZAZTESA-N
XLogP2.53
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-1-methylpyrazole-4-carboxamide (CID 86729933) is N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1.
What is the InChIKey of N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is NTRMVYTYDOLCRU-DLBZAZTESA-N. The full InChI is InChI=1S/C18H22N4O/c1-22-11-14(10-20-22)18(23)21-15-6-4-13(5-7-15)16-8-17(16)19-9-12-2-3-12/h4-7,10-12,16-17,19H,2-3,8-9H2,1H3,(H,21,23)/t16-,17+/m0/s1.
What are the key properties of N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-1-methylpyrazole-4-carboxamide?
N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 86729933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).