2-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C27H33ClN4O2 — CID 93135599

IUPAC2-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCC(C)c1nn(-c2ccccc2)c(N(C)C)c1CN(C[C@@H]1CCCO1)C(=O)c1ccccc1Cl
InChIInChI=1S/C27H33ClN4O2/c1-19(2)25-23(26(30(3)4)32(29-25)20-11-6-5-7-12-20)18-31(17-21-13-10-16-34-21)27(33)22-14-8-9-15-24(22)28/h5-9,11-12,14-15,19,21H,10,13,16-18H2,1-4H3/t21-/m0/s1
InChIKeyAFFHNRXYJLHITH-NRFANRHFSA-N
MW481.04 g/mol
LogP5.54
Rot. Bonds8

About 2-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

2-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 93135599) has the molecular formula C27H33ClN4O2 and a molecular weight of 481.04 g/mol. Its IUPAC name is 2-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID93135599
Molecular FormulaC27H33ClN4O2
Molecular Weight481.04 g/mol
Exact Mass480.23
IUPAC Name2-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCC(C)c1nn(-c2ccccc2)c(N(C)C)c1CN(C[C@@H]1CCCO1)C(=O)c1ccccc1Cl
InChIInChI=1S/C27H33ClN4O2/c1-19(2)25-23(26(30(3)4)32(29-25)20-11-6-5-7-12-20)18-31(17-21-13-10-16-34-21)27(33)22-14-8-9-15-24(22)28/h5-9,11-12,14-15,19,21H,10,13,16-18H2,1-4H3/t21-/m0/s1
InChIKeyAFFHNRXYJLHITH-NRFANRHFSA-N
XLogP5.54
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 51068605
4-chloro-N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98406122
N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 93135737
2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 51069494
2-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93136039
N-[[5-(dimethylamino)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 42819182
N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 51068583
1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
CID 71958630
1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136225
2-chloro-N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19118818
N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-2-methoxy-N-(oxolan-2-ylmethyl)acetamide
CID 51069250
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 93136363

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 93135599) is 2-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is CC(C)c1nn(-c2ccccc2)c(N(C)C)c1CN(C[C@@H]1CCCO1)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is AFFHNRXYJLHITH-NRFANRHFSA-N. The full InChI is InChI=1S/C27H33ClN4O2/c1-19(2)25-23(26(30(3)4)32(29-25)20-11-6-5-7-12-20)18-31(17-21-13-10-16-34-21)27(33)22-14-8-9-15-24(22)28/h5-9,11-12,14-15,19,21H,10,13,16-18H2,1-4H3/t21-/m0/s1.
What are the key properties of 2-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
2-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 481.04 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 93135599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).