N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C18H20BrN5O — CID 56575797

IUPACN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCc1nn(C)c(NC(=O)c2cc(C(C)C)[nH]n2)c1-c1ccc(Br)cc1
InChIInChI=1S/C18H20BrN5O/c1-10(2)14-9-15(22-21-14)18(25)20-17-16(11(3)23-24(17)4)12-5-7-13(19)8-6-12/h5-10H,1-4H3,(H,20,25)(H,21,22)
InChIKeyAGVZOJDETQSHRE-UHFFFAOYSA-N
MW402.30 g/mol
LogP4.26
Rot. Bonds4

About N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56575797) has the molecular formula C18H20BrN5O and a molecular weight of 402.30 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56575797
Molecular FormulaC18H20BrN5O
Molecular Weight402.30 g/mol
Exact Mass401.09
IUPAC NameN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCc1nn(C)c(NC(=O)c2cc(C(C)C)[nH]n2)c1-c1ccc(Br)cc1
InChIInChI=1S/C18H20BrN5O/c1-10(2)14-9-15(22-21-14)18(25)20-17-16(11(3)23-24(17)4)12-5-7-13(19)8-6-12/h5-10H,1-4H3,(H,20,25)(H,21,22)
InChIKeyAGVZOJDETQSHRE-UHFFFAOYSA-N
XLogP4.26
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56575797) is N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is Cc1nn(C)c(NC(=O)c2cc(C(C)C)[nH]n2)c1-c1ccc(Br)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is AGVZOJDETQSHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O/c1-10(2)14-9-15(22-21-14)18(25)20-17-16(11(3)23-24(17)4)12-5-7-13(19)8-6-12/h5-10H,1-4H3,(H,20,25)(H,21,22).
What are the key properties of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 402.30 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56575797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).