(3-chloro-4-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone

C22H22ClFN4O2 — CID 75527206

IUPAC(3-chloro-4-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(-c2cc(N3CCCN(C(=O)c4ccc(F)c(Cl)c4)CC3)n[nH]2)cc1
InChIInChI=1S/C22H22ClFN4O2/c1-30-17-6-3-15(4-7-17)20-14-21(26-25-20)27-9-2-10-28(12-11-27)22(29)16-5-8-19(24)18(23)13-16/h3-8,13-14H,2,9-12H2,1H3,(H,25,26)
InChIKeyVUCJCPXOXSGSSJ-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.23
Rot. Bonds4

About (3-chloro-4-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 75527206) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
PubChem CID75527206
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name(3-chloro-4-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(-c2cc(N3CCCN(C(=O)c4ccc(F)c(Cl)c4)CC3)n[nH]2)cc1
InChIInChI=1S/C22H22ClFN4O2/c1-30-17-6-3-15(4-7-17)20-14-21(26-25-20)27-9-2-10-28(12-11-27)22(29)16-5-8-19(24)18(23)13-16/h3-8,13-14H,2,9-12H2,1H3,(H,25,26)
InChIKeyVUCJCPXOXSGSSJ-UHFFFAOYSA-N
XLogP4.23
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone (CID 75527206) is (3-chloro-4-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone is COc1ccc(-c2cc(N3CCCN(C(=O)c4ccc(F)c(Cl)c4)CC3)n[nH]2)cc1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is VUCJCPXOXSGSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-30-17-6-3-15(4-7-17)20-14-21(26-25-20)27-9-2-10-28(12-11-27)22(29)16-5-8-19(24)18(23)13-16/h3-8,13-14H,2,9-12H2,1H3,(H,25,26).
What are the key properties of (3-chloro-4-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 428.90 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 75527206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).