3-chloro-4-fluoro-N-[2-[1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethyl]benzamide

C18H21ClFN3O3 — CID 146073485

IUPAC3-chloro-4-fluoro-N-[2-[1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethyl]benzamide
SMILESCOCCn1nc(CCNC(=O)c2ccc(F)c(Cl)c2)c2c1CCOC2
InChIInChI=1S/C18H21ClFN3O3/c1-25-9-7-23-17-5-8-26-11-13(17)16(22-23)4-6-21-18(24)12-2-3-15(20)14(19)10-12/h2-3,10H,4-9,11H2,1H3,(H,21,24)
InChIKeyKDGCVEWYVHWVMV-UHFFFAOYSA-N
MW381.84 g/mol
LogP2.37
Rot. Bonds7

About 3-chloro-4-fluoro-N-[2-[1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethyl]benzamide

3-chloro-4-fluoro-N-[2-[1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethyl]benzamide (PubChem CID 146073485) has the molecular formula C18H21ClFN3O3 and a molecular weight of 381.84 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[2-[1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[2-[1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethyl]benzamide
PubChem CID146073485
Molecular FormulaC18H21ClFN3O3
Molecular Weight381.84 g/mol
Exact Mass381.13
IUPAC Name3-chloro-4-fluoro-N-[2-[1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethyl]benzamide
SMILESCOCCn1nc(CCNC(=O)c2ccc(F)c(Cl)c2)c2c1CCOC2
InChIInChI=1S/C18H21ClFN3O3/c1-25-9-7-23-17-5-8-26-11-13(17)16(22-23)4-6-21-18(24)12-2-3-15(20)14(19)10-12/h2-3,10H,4-9,11H2,1H3,(H,21,24)
InChIKeyKDGCVEWYVHWVMV-UHFFFAOYSA-N
XLogP2.37
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-fluoro-N-(3-methoxypropyl)benzamide
CID 110764723
N-[2-(1H-indol-3-yl)ethyl]-3-[1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]propanamide
CID 154579102
3-chloro-4-fluoro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
CID 90650238
4-propyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide
CID 90615521
3-chloro-4-fluoro-N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]benzenesulfonamide
CID 71808517
N-[2-[5-(3-chloro-4-fluorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]ethyl]pyridine-2-carboxamide
CID 155881988
N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 90615556
4-chloro-3-fluoro-N-[2-(2-methoxyethylamino)ethyl]benzamide
CID 107990784
1-[2-[(3-chloro-4-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496672
3-(1-propyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)propanoic acid
CID 172908850
N-[3-(2-bromoethoxy)propyl]-3-chloro-4-fluorobenzamide
CID 114171496
N-[2-[1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethyl]-2-phenoxyacetamide
CID 146073461

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[2-[1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethyl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-N-[2-[1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethyl]benzamide (CID 146073485) is 3-chloro-4-fluoro-N-[2-[1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[2-[1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethyl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[2-[1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethyl]benzamide is COCCn1nc(CCNC(=O)c2ccc(F)c(Cl)c2)c2c1CCOC2.
What is the InChIKey of 3-chloro-4-fluoro-N-[2-[1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethyl]benzamide?
The InChIKey is KDGCVEWYVHWVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O3/c1-25-9-7-23-17-5-8-26-11-13(17)16(22-23)4-6-21-18(24)12-2-3-15(20)14(19)10-12/h2-3,10H,4-9,11H2,1H3,(H,21,24).
What are the key properties of 3-chloro-4-fluoro-N-[2-[1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethyl]benzamide?
3-chloro-4-fluoro-N-[2-[1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethyl]benzamide has a molecular weight of 381.84 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[2-[1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 146073485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).