(3R,4S)-N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C18H28N6O — CID 120937117

IUPAC(3R,4S)-N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc(C(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C(C)(C)C)cn1
InChIInChI=1S/C18H28N6O/c1-18(2,3)16(13-7-21-24(5)11-13)22-17(25)15-9-19-8-14(15)12-6-20-23(4)10-12/h6-7,10-11,14-16,19H,8-9H2,1-5H3,(H,22,25)/t14-,15+,16?/m1/s1
InChIKeyYRFPFPOHHLWVOD-YSPPHNQVSA-N
MW344.46 g/mol
LogP1.36
Rot. Bonds4

About (3R,4S)-N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120937117) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is (3R,4S)-N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120937117
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name(3R,4S)-N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc(C(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C(C)(C)C)cn1
InChIInChI=1S/C18H28N6O/c1-18(2,3)16(13-7-21-24(5)11-13)22-17(25)15-9-19-8-14(15)12-6-20-23(4)10-12/h6-7,10-11,14-16,19H,8-9H2,1-5H3,(H,22,25)/t14-,15+,16?/m1/s1
InChIKeyYRFPFPOHHLWVOD-YSPPHNQVSA-N
XLogP1.36
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-(2-methyl-1-phenylpropyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919890
(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917707
2-[[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119187280
(3R,4S)-N-(4-methoxy-4-methylpentan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935022
(3R,4S)-N-(3-methyl-3-phenylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120929914
(3R,4S)-N-(2-amino-2-oxo-1-phenylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120920557
(3R,4S)-N-[1-(4-chlorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918884
(3R,4S)-N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120937275
(3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928224
(3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120923232
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 120918995
(3R,4S)-N-(3-cyclohexylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935798

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120937117) is (3R,4S)-N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cn1cc(C(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C(C)(C)C)cn1.
What is the InChIKey of (3R,4S)-N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is YRFPFPOHHLWVOD-YSPPHNQVSA-N. The full InChI is InChI=1S/C18H28N6O/c1-18(2,3)16(13-7-21-24(5)11-13)22-17(25)15-9-19-8-14(15)12-6-20-23(4)10-12/h6-7,10-11,14-16,19H,8-9H2,1-5H3,(H,22,25)/t14-,15+,16?/m1/s1.
What are the key properties of (3R,4S)-N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120937117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).