N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5-(3,4-difluorophenyl)-1-ethylpyrazole-3-carboxamide

C19H21F2N3O — CID 98639545

IUPACN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5-(3,4-difluorophenyl)-1-ethylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1-c1ccc(F)c(F)c1
InChIInChI=1S/C19H21F2N3O/c1-2-24-18(13-5-6-14(20)15(21)9-13)10-17(23-24)19(25)22-16-8-11-3-4-12(16)7-11/h5-6,9-12,16H,2-4,7-8H2,1H3,(H,22,25)/t11-,12-,16+/m0/s1
InChIKeyYXPQHPZFBXGWHX-MQIPJXDCSA-N
MW345.39 g/mol
LogP3.77
Rot. Bonds4

About N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5-(3,4-difluorophenyl)-1-ethylpyrazole-3-carboxamide

N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5-(3,4-difluorophenyl)-1-ethylpyrazole-3-carboxamide (PubChem CID 98639545) has the molecular formula C19H21F2N3O and a molecular weight of 345.39 g/mol. Its IUPAC name is N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5-(3,4-difluorophenyl)-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5-(3,4-difluorophenyl)-1-ethylpyrazole-3-carboxamide
PubChem CID98639545
Molecular FormulaC19H21F2N3O
Molecular Weight345.39 g/mol
Exact Mass345.17
IUPAC NameN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5-(3,4-difluorophenyl)-1-ethylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1-c1ccc(F)c(F)c1
InChIInChI=1S/C19H21F2N3O/c1-2-24-18(13-5-6-14(20)15(21)9-13)10-17(23-24)19(25)22-16-8-11-3-4-12(16)7-11/h5-6,9-12,16H,2-4,7-8H2,1H3,(H,22,25)/t11-,12-,16+/m0/s1
InChIKeyYXPQHPZFBXGWHX-MQIPJXDCSA-N
XLogP3.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5-(3,4-difluorophenyl)-1-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5-(3,4-difluorophenyl)-1-ethylpyrazole-3-carboxamide (CID 98639545) is N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5-(3,4-difluorophenyl)-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5-(3,4-difluorophenyl)-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5-(3,4-difluorophenyl)-1-ethylpyrazole-3-carboxamide is CCn1nc(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1-c1ccc(F)c(F)c1.
What is the InChIKey of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5-(3,4-difluorophenyl)-1-ethylpyrazole-3-carboxamide?
The InChIKey is YXPQHPZFBXGWHX-MQIPJXDCSA-N. The full InChI is InChI=1S/C19H21F2N3O/c1-2-24-18(13-5-6-14(20)15(21)9-13)10-17(23-24)19(25)22-16-8-11-3-4-12(16)7-11/h5-6,9-12,16H,2-4,7-8H2,1H3,(H,22,25)/t11-,12-,16+/m0/s1.
What are the key properties of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5-(3,4-difluorophenyl)-1-ethylpyrazole-3-carboxamide?
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5-(3,4-difluorophenyl)-1-ethylpyrazole-3-carboxamide has a molecular weight of 345.39 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5-(3,4-difluorophenyl)-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 98639545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).