2-(4-chloropyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylpropanamide

C16H22ClN5O — CID 50959443

IUPAC2-(4-chloropyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylpropanamide
SMILESCC(C(=O)N(C)Cc1n[nH]c2c1CCCCC2)n1cc(Cl)cn1
InChIInChI=1S/C16H22ClN5O/c1-11(22-9-12(17)8-18-22)16(23)21(2)10-15-13-6-4-3-5-7-14(13)19-20-15/h8-9,11H,3-7,10H2,1-2H3,(H,19,20)
InChIKeyWSNUZYMKMHPJPT-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.75
Rot. Bonds4

About 2-(4-chloropyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylpropanamide

2-(4-chloropyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylpropanamide (PubChem CID 50959443) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is 2-(4-chloropyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylpropanamide.

Molecular Properties

Compound Name2-(4-chloropyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylpropanamide
PubChem CID50959443
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name2-(4-chloropyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylpropanamide
SMILESCC(C(=O)N(C)Cc1n[nH]c2c1CCCCC2)n1cc(Cl)cn1
InChIInChI=1S/C16H22ClN5O/c1-11(22-9-12(17)8-18-22)16(23)21(2)10-15-13-6-4-3-5-7-14(13)19-20-15/h8-9,11H,3-7,10H2,1-2H3,(H,19,20)
InChIKeyWSNUZYMKMHPJPT-UHFFFAOYSA-N
XLogP2.75
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylpropanamide?
The IUPAC name of 2-(4-chloropyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylpropanamide (CID 50959443) is 2-(4-chloropyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylpropanamide.
What is the SMILES notation for 2-(4-chloropyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylpropanamide?
The canonical SMILES for 2-(4-chloropyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylpropanamide is CC(C(=O)N(C)Cc1n[nH]c2c1CCCCC2)n1cc(Cl)cn1.
What is the InChIKey of 2-(4-chloropyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylpropanamide?
The InChIKey is WSNUZYMKMHPJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O/c1-11(22-9-12(17)8-18-22)16(23)21(2)10-15-13-6-4-3-5-7-14(13)19-20-15/h8-9,11H,3-7,10H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-chloropyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylpropanamide?
2-(4-chloropyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylpropanamide has a molecular weight of 335.84 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrazol-1-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylpropanamide is sourced from PubChem (CID 50959443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).