3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide

C18H21BrN4O2 — CID 86953679

IUPAC3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCC1CN(C2CC2)CCO1)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C18H21BrN4O2/c19-13-3-1-12(2-4-13)16-9-17(22-21-16)18(24)20-10-15-11-23(7-8-25-15)14-5-6-14/h1-4,9,14-15H,5-8,10-11H2,(H,20,24)(H,21,22)
InChIKeyVHTQCUQVPFFDDD-UHFFFAOYSA-N
MW405.30 g/mol
LogP2.43
Rot. Bonds5

About 3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide

3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 86953679) has the molecular formula C18H21BrN4O2 and a molecular weight of 405.30 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID86953679
Molecular FormulaC18H21BrN4O2
Molecular Weight405.30 g/mol
Exact Mass404.08
IUPAC Name3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCC1CN(C2CC2)CCO1)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C18H21BrN4O2/c19-13-3-1-12(2-4-13)16-9-17(22-21-16)18(24)20-10-15-11-23(7-8-25-15)14-5-6-14/h1-4,9,14-15H,5-8,10-11H2,(H,20,24)(H,21,22)
InChIKeyVHTQCUQVPFFDDD-UHFFFAOYSA-N
XLogP2.43
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 20918075
3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 19510216
N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 50985207
3-(4-bromophenyl)-N-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 166198634
3-(4-bromophenyl)-N-cyclopropyl-1H-pyrazole-5-carboxamide
CID 9247830
3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide
CID 141406980
3-[[(2S)-4-cyclopropylmorpholin-2-yl]methyl]-1-(4-fluorophenyl)-1-methylurea
CID 99831235
3-(1-methylpyrrol-2-yl)-N-[[(2S)-4-phenylmorpholin-2-yl]methyl]-1H-pyrazole-5-carboxamide
CID 97149838
4-bromo-N-[(4-methylmorpholin-2-yl)methyl]benzamide
CID 49094765
3-(4-bromophenyl)-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-1H-pyrazole-5-carboxamide
CID 55470975
3-amino-N-[(4-ethylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide
CID 114399014
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-morpholin-4-ylmethanone
CID 38549380

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide (CID 86953679) is 3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide is O=C(NCC1CN(C2CC2)CCO1)c1cc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is VHTQCUQVPFFDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O2/c19-13-3-1-12(2-4-13)16-9-17(22-21-16)18(24)20-10-15-11-23(7-8-25-15)14-5-6-14/h1-4,9,14-15H,5-8,10-11H2,(H,20,24)(H,21,22).
What are the key properties of 3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide?
3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 405.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 86953679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).